Hi Tom, Did you try (segid " A" and ....) as the selection statement? Those spaces you specified in the chain name have to be present in the selection as well.
John Vakonakis > Message: 1 > Date: Fri, 12 Sep 2008 15:40:38 -0400 > From: Thomas Pochapsky <pochapsk at brandeis.edu> > Subject: [Xplor-nih] NOE restraints in a multimer > To: xplor-nih at nmr.cit.nih.gov > Message-ID: <E0EC0D0E-2F60-4B10-A079-D4CA8DACFB52 at brandeis.edu> > Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed > > Hi, > > I generated a multimeric protein structure from a model built in > PyMOL (painfully, so I don't want to have to do it again!), and > generated a .psf file with the subunits each generated with the > segment subroutine: > > segment > name=" A" > chain > @toppar:toph19.pep > coordinates @tet1.pdb > end > end > coor @tet1.pdb > end > > and each subunit specified with the segment names " A", " B" > etc. The PDB file I generated has lines in it like: > > ATOM 1 N MET 2 20.811 62.100 33.497 1.00 > 0.00 A > > with the label at the end being the chain specifier, and these are > all appropriate throughout the PDB file. > > > The PSF file shows the following for the same entry: > > 1 A 2 MET N NH3 -0.100000 > 14.0070 0 > > Again, each atom appears to have the appropriate label (A or B or > whatever) immediately preceding the residue number in the psf file. > > However, when I try to assign NOEs to atoms in the structure using > the form shown in eginput mef_dna, (as) > > assign ( segid A and resid 48 and name hn ) (segid A and resid 49 > and name hn ) 3.0 0.5 0.5 > > no atoms are picked and i get an error message: > > %NOE-ERR PROBLEM AT 1 -999.000 -999.000 -999.000 -999.000 > SELRPN: 0 atoms have been selected out of 5322 > SELRPN: 0 atoms have been selected out of 5322 > > Clearly, my selection statement isn't working, but I have tried every > variation I can think of of how segid might be constructed, I still > get the error. Anybody have any insights? > > Thanks, > Tom Pochapsky
